2-[[4-(2,4-dimethoxyphenyl)-4-hydroxybutanoyl]amino]-3-methylpentanoic acid

C18H27NO6 — CID 84556321

IUPAC2-[[4-(2,4-dimethoxyphenyl)-4-hydroxybutanoyl]amino]-3-methylpentanoic acid
SMILESCCC(C)C(NC(=O)CCC(O)c1ccc(OC)cc1OC)C(=O)O
InChIInChI=1S/C18H27NO6/c1-5-11(2)17(18(22)23)19-16(21)9-8-14(20)13-7-6-12(24-3)10-15(13)25-4/h6-7,10-11,14,17,20H,5,8-9H2,1-4H3,(H,19,21)(H,22,23)
InChIKeyYNMWAKCAIKVHBO-UHFFFAOYSA-N
MW353.42 g/mol
LogP2.13
Rot. Bonds10

About 2-[[4-(2,4-dimethoxyphenyl)-4-hydroxybutanoyl]amino]-3-methylpentanoic acid

2-[[4-(2,4-dimethoxyphenyl)-4-hydroxybutanoyl]amino]-3-methylpentanoic acid (PubChem CID 84556321) has the molecular formula C18H27NO6 and a molecular weight of 353.42 g/mol. Its IUPAC name is 2-[[4-(2,4-dimethoxyphenyl)-4-hydroxybutanoyl]amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name2-[[4-(2,4-dimethoxyphenyl)-4-hydroxybutanoyl]amino]-3-methylpentanoic acid
PubChem CID84556321
Molecular FormulaC18H27NO6
Molecular Weight353.42 g/mol
Exact Mass353.18
IUPAC Name2-[[4-(2,4-dimethoxyphenyl)-4-hydroxybutanoyl]amino]-3-methylpentanoic acid
SMILESCCC(C)C(NC(=O)CCC(O)c1ccc(OC)cc1OC)C(=O)O
InChIInChI=1S/C18H27NO6/c1-5-11(2)17(18(22)23)19-16(21)9-8-14(20)13-7-6-12(24-3)10-15(13)25-4/h6-7,10-11,14,17,20H,5,8-9H2,1-4H3,(H,19,21)(H,22,23)
InChIKeyYNMWAKCAIKVHBO-UHFFFAOYSA-N
XLogP2.13
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 52.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-(2,4-dimethoxyphenyl)-N-(3-ethoxypropyl)-4-hydroxybutanamide
CID 84556248
4-(2,4-dimethoxyphenyl)-4-hydroxy-N-(2,4,6-trichlorophenyl)butanamide
CID 84555209
(2R,3S)-2-[3-(5-methoxyindol-1-yl)propanoylamino]-3-methylpentanoic acid
CID 124647642
1-(2,4-dimethoxyphenyl)-4-methylpentan-1-ol
CID 61088835
4-(2,4-dimethoxyphenyl)-4-hydroxy-N-(1H-pyrazol-5-yl)butanamide
CID 84555446
3-[[2-(2,4-dimethoxyphenyl)-2-hydroxyethyl]-methylamino]propanoic acid
CID 82216782
4-(2,5-dimethoxyphenyl)-4-hydroxybutanoic acid
CID 6493924
4-amino-1-(2,4-dimethoxyphenyl)butan-1-ol
CID 112507580
N-(5-bromo-2-pyridinyl)-4-(2,4-dimethoxyphenyl)-4-hydroxybutanamide
CID 84555427
(4R)-4-(2,4-dimethoxyphenyl)-4-hydroxybutan-2-one
CID 131874680
(2S)-2-[3-(2-methoxyphenyl)propanoylamino]-3-methylpentanoic acid
CID 61172911
4-hydroxy-4-(2-methoxy-5-methylphenyl)-N-propan-2-ylbutanamide
CID 112510957

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2,4-dimethoxyphenyl)-4-hydroxybutanoyl]amino]-3-methylpentanoic acid?
The IUPAC name of 2-[[4-(2,4-dimethoxyphenyl)-4-hydroxybutanoyl]amino]-3-methylpentanoic acid (CID 84556321) is 2-[[4-(2,4-dimethoxyphenyl)-4-hydroxybutanoyl]amino]-3-methylpentanoic acid.
What is the SMILES notation for 2-[[4-(2,4-dimethoxyphenyl)-4-hydroxybutanoyl]amino]-3-methylpentanoic acid?
The canonical SMILES for 2-[[4-(2,4-dimethoxyphenyl)-4-hydroxybutanoyl]amino]-3-methylpentanoic acid is CCC(C)C(NC(=O)CCC(O)c1ccc(OC)cc1OC)C(=O)O.
What is the InChIKey of 2-[[4-(2,4-dimethoxyphenyl)-4-hydroxybutanoyl]amino]-3-methylpentanoic acid?
The InChIKey is YNMWAKCAIKVHBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO6/c1-5-11(2)17(18(22)23)19-16(21)9-8-14(20)13-7-6-12(24-3)10-15(13)25-4/h6-7,10-11,14,17,20H,5,8-9H2,1-4H3,(H,19,21)(H,22,23).
What are the key properties of 2-[[4-(2,4-dimethoxyphenyl)-4-hydroxybutanoyl]amino]-3-methylpentanoic acid?
2-[[4-(2,4-dimethoxyphenyl)-4-hydroxybutanoyl]amino]-3-methylpentanoic acid has a molecular weight of 353.42 g/mol, XLogP of 2.13, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2,4-dimethoxyphenyl)-4-hydroxybutanoyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 84556321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).